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Cham. <a href=\"https://doi.org/10.1007/978-3-030-53552-0_12\">https://doi.org/10.1007/978-3-030-53552-0_12</a>","ama":"Sellmann M, Tierney K. Hyper-parameterized Dialectic Search for Non-linear Box-Constrained Optimization with Heterogenous Variable Types. In: <i>Lecture Notes in Computer Science</i>. Cham; 2020. doi:<a href=\"https://doi.org/10.1007/978-3-030-53552-0_12\">10.1007/978-3-030-53552-0_12</a>","ieee":"M. Sellmann and K. Tierney, “Hyper-parameterized Dialectic Search for Non-linear Box-Constrained Optimization with Heterogenous Variable Types,” in <i>Lecture Notes in Computer Science</i>, Cham, 2020.","chicago":"Sellmann, Meinolf, and Kevin Tierney. “Hyper-Parameterized Dialectic Search for Non-Linear Box-Constrained Optimization with Heterogenous Variable Types.” In <i>Lecture Notes in Computer Science</i>. Cham, 2020. <a href=\"https://doi.org/10.1007/978-3-030-53552-0_12\">https://doi.org/10.1007/978-3-030-53552-0_12</a>."},"place":"Cham","year":"2020","publication_identifier":{"issn":["0302-9743","1611-3349"],"isbn":["9783030535513","9783030535520"]},"publication_status":"published","doi":"10.1007/978-3-030-53552-0_12","title":"Hyper-parameterized Dialectic Search for Non-linear Box-Constrained Optimization with Heterogenous Variable Types","author":[{"first_name":"Meinolf","full_name":"Sellmann, Meinolf","last_name":"Sellmann"},{"first_name":"Kevin","full_name":"Tierney, Kevin","last_name":"Tierney"}],"date_created":"2020-09-18T07:54:06Z","date_updated":"2022-01-06T06:54:07Z"},{"date_updated":"2022-01-06T06:54:07Z","author":[{"first_name":"Stefan","last_name":"Kuhlemann","full_name":"Kuhlemann, Stefan"},{"first_name":"Kevin","full_name":"Tierney, Kevin","last_name":"Tierney"}],"date_created":"2020-09-18T07:56:45Z","title":"A genetic algorithm for finding realistic sea routes considering the weather","doi":"10.1007/s10732-020-09449-7","publication_status":"published","publication_identifier":{"issn":["1381-1231","1572-9397"]},"year":"2020","citation":{"chicago":"Kuhlemann, Stefan, and Kevin Tierney. “A Genetic Algorithm for Finding Realistic Sea Routes Considering the Weather.” <i>Journal of Heuristics</i>, 2020. <a href=\"https://doi.org/10.1007/s10732-020-09449-7\">https://doi.org/10.1007/s10732-020-09449-7</a>.","ieee":"S. Kuhlemann and K. Tierney, “A genetic algorithm for finding realistic sea routes considering the weather,” <i>Journal of Heuristics</i>, 2020.","ama":"Kuhlemann S, Tierney K. A genetic algorithm for finding realistic sea routes considering the weather. <i>Journal of Heuristics</i>. 2020. doi:<a href=\"https://doi.org/10.1007/s10732-020-09449-7\">10.1007/s10732-020-09449-7</a>","short":"S. Kuhlemann, K. Tierney, Journal of Heuristics (2020).","mla":"Kuhlemann, Stefan, and Kevin Tierney. “A Genetic Algorithm for Finding Realistic Sea Routes Considering the Weather.” <i>Journal of Heuristics</i>, 2020, doi:<a href=\"https://doi.org/10.1007/s10732-020-09449-7\">10.1007/s10732-020-09449-7</a>.","bibtex":"@article{Kuhlemann_Tierney_2020, title={A genetic algorithm for finding realistic sea routes considering the weather}, DOI={<a href=\"https://doi.org/10.1007/s10732-020-09449-7\">10.1007/s10732-020-09449-7</a>}, journal={Journal of Heuristics}, author={Kuhlemann, Stefan and Tierney, Kevin}, year={2020} }","apa":"Kuhlemann, S., &#38; Tierney, K. (2020). A genetic algorithm for finding realistic sea routes considering the weather. <i>Journal of Heuristics</i>. <a href=\"https://doi.org/10.1007/s10732-020-09449-7\">https://doi.org/10.1007/s10732-020-09449-7</a>"},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"19562","user_id":"61189","keyword":["pc2-ressources"],"language":[{"iso":"eng"}],"type":"journal_article","publication":"Journal of Heuristics","status":"public"},{"publication":"Molecules","type":"journal_article","abstract":[{"lang":"eng","text":"<jats:p>In the present work, we provide an electronic structure based method for the “on-the-fly” determination of vibrational sum frequency generation (v-SFG) spectra. The predictive power of this scheme is demonstrated at the air-water interface. While the instantaneous fluctuations in dipole moment are obtained using the maximally localized Wannier functions, the fluctuations in polarizability are approximated to be proportional to the second moment of Wannier functions. The spectrum henceforth obtained captures the signatures of hydrogen bond stretching, bending, as well as low-frequency librational modes.</jats:p>"}],"status":"public","_id":"19679","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"304"}],"user_id":"71692","article_number":"3939","language":[{"iso":"eng"}],"publication_identifier":{"issn":["1420-3049"]},"publication_status":"published","year":"2020","intvolume":"        25","citation":{"short":"D. Ojha, T.D. Kühne, Molecules 25 (2020).","bibtex":"@article{Ojha_Kühne_2020, title={“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface}, volume={25}, DOI={<a href=\"https://doi.org/10.3390/molecules25173939\">10.3390/molecules25173939</a>}, number={3939}, journal={Molecules}, author={Ojha, Deepak and Kühne, Thomas D.}, year={2020} }","mla":"Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface.” <i>Molecules</i>, vol. 25, 3939, 2020, doi:<a href=\"https://doi.org/10.3390/molecules25173939\">10.3390/molecules25173939</a>.","apa":"Ojha, D., &#38; Kühne, T. D. (2020). “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. <i>Molecules</i>, <i>25</i>. <a href=\"https://doi.org/10.3390/molecules25173939\">https://doi.org/10.3390/molecules25173939</a>","ieee":"D. Ojha and T. D. Kühne, “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface,” <i>Molecules</i>, vol. 25, 2020.","chicago":"Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface.” <i>Molecules</i> 25 (2020). <a href=\"https://doi.org/10.3390/molecules25173939\">https://doi.org/10.3390/molecules25173939</a>.","ama":"Ojha D, Kühne TD. “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. <i>Molecules</i>. 2020;25. doi:<a href=\"https://doi.org/10.3390/molecules25173939\">10.3390/molecules25173939</a>"},"date_updated":"2022-01-06T06:54:09Z","volume":25,"date_created":"2020-09-25T08:34:34Z","author":[{"first_name":"Deepak","last_name":"Ojha","full_name":"Ojha, Deepak"},{"last_name":"Kühne","full_name":"Kühne, Thomas D.","first_name":"Thomas D."}],"title":"“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface","doi":"10.3390/molecules25173939"},{"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"19680","user_id":"71692","department":[{"_id":"304"}],"language":[{"iso":"eng"}],"type":"journal_article","publication":"Annals of Physics","abstract":[{"text":"This is the second part of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures, aiming at a predictive first-principles platform that combines ab-initio molecular dynamics (AIMD) and a finite-temperature Kubo-formula with dissipation for thermally disordered crystalline phases. The latter are encoded in an ergodic dynamical system (Ω,G,dP), where Ω is the configuration space of the atomic degrees of freedom, G is the space group acting on Ω and dP is the ergodic Gibbs measure relative to the G-action. We first demonstrate how to pass from the continuum Kohn–Sham theory to a discrete atomic-orbitals based formalism without breaking the covariance of the physical observables w.r.t. (Ω,G,dP). Then we show how to implement the Kubo-formula, investigate its self-averaging property and derive an optimal finite-volume approximation for it. We also describe a numerical innovation that made possible AIMD simulations with longer orbits and elaborate on the details of our simulations. Lastly, we present numerical results on the transport coefficients of crystal silicon at different temperatures.","lang":"eng"}],"status":"public","date_updated":"2022-01-06T06:54:10Z","author":[{"full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne","first_name":"Thomas"},{"first_name":"Julian Joachim","last_name":"Heske","id":"53238","full_name":"Heske, Julian Joachim"},{"full_name":"Prodan, Emil","last_name":"Prodan","first_name":"Emil"}],"date_created":"2020-09-25T08:38:00Z","volume":421,"title":"Disordered crystals from first principles II: Transport coefficients","doi":"https://doi.org/10.1016/j.aop.2020.168290","publication_identifier":{"issn":["0003-4916"]},"year":"2020","citation":{"chicago":"Kühne, Thomas, Julian Joachim Heske, and Emil Prodan. “Disordered Crystals from First Principles II: Transport Coefficients.” <i>Annals of Physics</i> 421 (2020): 168290. <a href=\"https://doi.org/10.1016/j.aop.2020.168290\">https://doi.org/10.1016/j.aop.2020.168290</a>.","ieee":"T. Kühne, J. J. Heske, and E. Prodan, “Disordered crystals from first principles II: Transport coefficients,” <i>Annals of Physics</i>, vol. 421, p. 168290, 2020.","ama":"Kühne T, Heske JJ, Prodan E. Disordered crystals from first principles II: Transport coefficients. <i>Annals of Physics</i>. 2020;421:168290. doi:<a href=\"https://doi.org/10.1016/j.aop.2020.168290\">https://doi.org/10.1016/j.aop.2020.168290</a>","apa":"Kühne, T., Heske, J. J., &#38; Prodan, E. (2020). Disordered crystals from first principles II: Transport coefficients. <i>Annals of Physics</i>, <i>421</i>, 168290. <a href=\"https://doi.org/10.1016/j.aop.2020.168290\">https://doi.org/10.1016/j.aop.2020.168290</a>","bibtex":"@article{Kühne_Heske_Prodan_2020, title={Disordered crystals from first principles II: Transport coefficients}, volume={421}, DOI={<a href=\"https://doi.org/10.1016/j.aop.2020.168290\">https://doi.org/10.1016/j.aop.2020.168290</a>}, journal={Annals of Physics}, author={Kühne, Thomas and Heske, Julian Joachim and Prodan, Emil}, year={2020}, pages={168290} }","mla":"Kühne, Thomas, et al. “Disordered Crystals from First Principles II: Transport Coefficients.” <i>Annals of Physics</i>, vol. 421, 2020, p. 168290, doi:<a href=\"https://doi.org/10.1016/j.aop.2020.168290\">https://doi.org/10.1016/j.aop.2020.168290</a>.","short":"T. Kühne, J.J. Heske, E. Prodan, Annals of Physics 421 (2020) 168290."},"intvolume":"       421","page":"168290"},{"doi":"10.1080/00268976.2020.1797920","title":"Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis","date_created":"2020-09-25T08:40:24Z","author":[{"first_name":"M. Alaraby","full_name":"Salem, M. Alaraby","last_name":"Salem"},{"last_name":"Kühne","full_name":"Kühne, Thomas D.","first_name":"Thomas D."}],"date_updated":"2022-01-06T06:54:10Z","citation":{"apa":"Salem, M. A., &#38; Kühne, T. D. (2020). Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis. <i>Molecular Physics</i>, 1–6. <a href=\"https://doi.org/10.1080/00268976.2020.1797920\">https://doi.org/10.1080/00268976.2020.1797920</a>","short":"M.A. Salem, T.D. Kühne, Molecular Physics (2020) 1–6.","mla":"Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.” <i>Molecular Physics</i>, 2020, pp. 1–6, doi:<a href=\"https://doi.org/10.1080/00268976.2020.1797920\">10.1080/00268976.2020.1797920</a>.","bibtex":"@article{Salem_Kühne_2020, title={Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis}, DOI={<a href=\"https://doi.org/10.1080/00268976.2020.1797920\">10.1080/00268976.2020.1797920</a>}, journal={Molecular Physics}, author={Salem, M. Alaraby and Kühne, Thomas D.}, year={2020}, pages={1–6} }","ama":"Salem MA, Kühne TD. Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis. <i>Molecular Physics</i>. 2020:1-6. doi:<a href=\"https://doi.org/10.1080/00268976.2020.1797920\">10.1080/00268976.2020.1797920</a>","ieee":"M. A. Salem and T. D. Kühne, “Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis,” <i>Molecular Physics</i>, pp. 1–6, 2020.","chicago":"Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.” <i>Molecular Physics</i>, 2020, 1–6. <a href=\"https://doi.org/10.1080/00268976.2020.1797920\">https://doi.org/10.1080/00268976.2020.1797920</a>."},"page":"1-6","year":"2020","publication_status":"published","publication_identifier":{"issn":["0026-8976","1362-3028"]},"language":[{"iso":"eng"}],"user_id":"71692","department":[{"_id":"304"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"19681","status":"public","type":"journal_article","publication":"Molecular Physics"},{"title":"Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films","doi":"https://doi.org/10.1016/j.actamat.2020.09.028","date_updated":"2022-01-06T06:54:13Z","volume":200,"author":[{"last_name":"Elizabeth","full_name":"Elizabeth, Amala","first_name":"Amala"},{"full_name":"Conradi, Hauke","last_name":"Conradi","first_name":"Hauke"},{"full_name":"K. Sahoo, Sudhir","last_name":"K. Sahoo","first_name":"Sudhir"},{"last_name":"Kodalle","full_name":"Kodalle, Tim","first_name":"Tim"},{"last_name":"A. Kaufmann","full_name":"A. Kaufmann, Christian","first_name":"Christian"},{"last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079","first_name":"Thomas"},{"first_name":"Hossein","orcid":"https://orcid.org/0000-0001-6179-1545","last_name":"Mirhosseini","id":"71051","full_name":"Mirhosseini, Hossein"},{"first_name":"Daniel","last_name":"Abou-Ras","full_name":"Abou-Ras, Daniel"},{"full_name":"Mönig, Harry","last_name":"Mönig","first_name":"Harry"}],"date_created":"2020-10-01T09:19:55Z","year":"2020","intvolume":"       200","citation":{"ama":"Elizabeth A, Conradi H, K. Sahoo S, et al. Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films. <i>Acta Materialia</i>. 2020;200. doi:<a href=\"https://doi.org/10.1016/j.actamat.2020.09.028\">https://doi.org/10.1016/j.actamat.2020.09.028</a>","chicago":"Elizabeth, Amala, Hauke Conradi, Sudhir K. Sahoo, Tim Kodalle, Christian A. Kaufmann, Thomas Kühne, Hossein Mirhosseini, Daniel Abou-Ras, and Harry Mönig. “Correlating Facet Orientation, Defect-Level Density and Dipole Layer Formation at the Surface of Polycrystalline CuInSe2 Thin Films.” <i>Acta Materialia</i> 200 (2020). <a href=\"https://doi.org/10.1016/j.actamat.2020.09.028\">https://doi.org/10.1016/j.actamat.2020.09.028</a>.","ieee":"A. Elizabeth <i>et al.</i>, “Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films,” <i>Acta Materialia</i>, vol. 200, 2020.","apa":"Elizabeth, A., Conradi, H., K. Sahoo, S., Kodalle, T., A. Kaufmann, C., Kühne, T., … Mönig, H. (2020). Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films. <i>Acta Materialia</i>, <i>200</i>. <a href=\"https://doi.org/10.1016/j.actamat.2020.09.028\">https://doi.org/10.1016/j.actamat.2020.09.028</a>","short":"A. Elizabeth, H. Conradi, S. K. Sahoo, T. Kodalle, C. A. Kaufmann, T. Kühne, H. Mirhosseini, D. Abou-Ras, H. Mönig, Acta Materialia 200 (2020).","bibtex":"@article{Elizabeth_Conradi_K. Sahoo_Kodalle_A. Kaufmann_Kühne_Mirhosseini_Abou-Ras_Mönig_2020, title={Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films}, volume={200}, DOI={<a href=\"https://doi.org/10.1016/j.actamat.2020.09.028\">https://doi.org/10.1016/j.actamat.2020.09.028</a>}, journal={Acta Materialia}, author={Elizabeth, Amala and Conradi, Hauke and K. Sahoo, Sudhir and Kodalle, Tim and A. Kaufmann, Christian and Kühne, Thomas and Mirhosseini, Hossein and Abou-Ras, Daniel and Mönig, Harry}, year={2020} }","mla":"Elizabeth, Amala, et al. “Correlating Facet Orientation, Defect-Level Density and Dipole Layer Formation at the Surface of Polycrystalline CuInSe2 Thin Films.” <i>Acta Materialia</i>, vol. 200, 2020, doi:<a href=\"https://doi.org/10.1016/j.actamat.2020.09.028\">https://doi.org/10.1016/j.actamat.2020.09.028</a>."},"publication_identifier":{"issn":["1359-6454"]},"keyword":["Chalcopyrite absorber","Scanning tunneling spectroscopy","Electron backscatter diffraction","Density functional theory","Surface dipole"],"language":[{"iso":"eng"}],"_id":"19823","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"613"}],"user_id":"71692","abstract":[{"lang":"eng","text":"Individual grains of chalcopyrite solar cell absorbers can facet in different crystallographic directions at their surfaces. To gain a deeper understanding of the junction formation in these devices, we correlate variations in the surface facet orientation with the defect electronic properties. We use a combined analytical approach based on scanning tunneling spectroscopy (STS), scanning electron microscopy, and electron back scatter diffraction (EBSD), where we perform these experiments on identical surface areas as small as 2 × 2 µm2 with a lateral resolution well below 50 nm. The topography of the absorber surfaces indicates two main morphological features: micro-faceted, long basalt-like columns and their short nano-faceted terminations. Our STS results reveal that the long columns exhibit spectral signatures typical for the presence of pronounced oxidation-induced surface dipoles in conjunction with an increased density of electronic defect levels. In contrast, the nano-faceted terminations of the basalt-like columns are largely passivated in terms of electronic defect levels within the band gap region. Corresponding crystallographic data based on EBSD experiments show that the surface of the basalt-like columns can be assigned to intrinsically polar facet orientations, while the passivated terminations are assigned to non-polar planes. Ab-initio calculations suggest that the polar surfaces are more prone to oxidation and resulting O-induced defects, in comparison to non-polar planes. Our results emphasize the correlation between morphology, surface facet orientations and surface electronic properties. Furthermore, this work aids in gaining a fundamental understanding of oxidation induced lateral inhomogeneities in view of the p-n junction formation in chalcopyrite thin-film solar cells."}],"status":"public","publication":"Acta Materialia","type":"journal_article"},{"file_date_updated":"2020-10-30T13:52:58Z","user_id":"158","department":[{"_id":"61"},{"_id":"230"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"20233","status":"public","type":"journal_article","doi":"10.1016/j.actamat.2020.10.051","author":[{"id":"46371","full_name":"Myroshnychenko, Viktor","last_name":"Myroshnychenko","first_name":"Viktor"},{"full_name":"Smirnov, Stanislav","last_name":"Smirnov","first_name":"Stanislav"},{"full_name":"Jose, Pious Mathews Mulavarickal","last_name":"Jose","first_name":"Pious Mathews Mulavarickal"},{"first_name":"Christian","last_name":"Brosseau","full_name":"Brosseau, Christian"},{"orcid":"0000-0001-7059-9862","last_name":"Förstner","full_name":"Förstner, Jens","id":"158","first_name":"Jens"}],"volume":203,"oa":"1","date_updated":"2022-01-06T06:54:24Z","citation":{"ieee":"V. Myroshnychenko, S. Smirnov, P. M. M. Jose, C. Brosseau, and J. Förstner, “Nonlinear dielectric properties of random paraelectric-dielectric composites,” <i>Acta Materialia</i>, vol. 203, p. 116432, 2020.","chicago":"Myroshnychenko, Viktor, Stanislav Smirnov, Pious Mathews Mulavarickal Jose, Christian Brosseau, and Jens Förstner. “Nonlinear Dielectric Properties of Random Paraelectric-Dielectric Composites.” <i>Acta Materialia</i> 203 (2020): 116432. <a href=\"https://doi.org/10.1016/j.actamat.2020.10.051\">https://doi.org/10.1016/j.actamat.2020.10.051</a>.","ama":"Myroshnychenko V, Smirnov S, Jose PMM, Brosseau C, Förstner J. Nonlinear dielectric properties of random paraelectric-dielectric composites. <i>Acta Materialia</i>. 2020;203:116432. doi:<a href=\"https://doi.org/10.1016/j.actamat.2020.10.051\">10.1016/j.actamat.2020.10.051</a>","apa":"Myroshnychenko, V., Smirnov, S., Jose, P. M. M., Brosseau, C., &#38; Förstner, J. (2020). Nonlinear dielectric properties of random paraelectric-dielectric composites. <i>Acta Materialia</i>, <i>203</i>, 116432. <a href=\"https://doi.org/10.1016/j.actamat.2020.10.051\">https://doi.org/10.1016/j.actamat.2020.10.051</a>","short":"V. Myroshnychenko, S. Smirnov, P.M.M. Jose, C. Brosseau, J. Förstner, Acta Materialia 203 (2020) 116432.","bibtex":"@article{Myroshnychenko_Smirnov_Jose_Brosseau_Förstner_2020, title={Nonlinear dielectric properties of random paraelectric-dielectric composites}, volume={203}, DOI={<a href=\"https://doi.org/10.1016/j.actamat.2020.10.051\">10.1016/j.actamat.2020.10.051</a>}, journal={Acta Materialia}, author={Myroshnychenko, Viktor and Smirnov, Stanislav and Jose, Pious Mathews Mulavarickal and Brosseau, Christian and Förstner, Jens}, year={2020}, pages={116432} }","mla":"Myroshnychenko, Viktor, et al. “Nonlinear Dielectric Properties of Random Paraelectric-Dielectric Composites.” <i>Acta Materialia</i>, vol. 203, 2020, p. 116432, doi:<a href=\"https://doi.org/10.1016/j.actamat.2020.10.051\">10.1016/j.actamat.2020.10.051</a>."},"page":"116432","intvolume":"       203","publication_status":"published","publication_identifier":{"issn":["1359-6454"]},"has_accepted_license":"1","language":[{"iso":"eng"}],"ddc":["530"],"file":[{"content_type":"application/pdf","relation":"main_file","creator":"fossie","date_created":"2020-10-30T13:52:58Z","date_updated":"2020-10-30T13:52:58Z","access_level":"open_access","file_name":"2020-10 Myroshnychenko - Acta Material (accepted preprint)_compressed.pdf","file_id":"20234","title":"(Accepted Preprint)","file_size":3934721}],"abstract":[{"lang":"eng","text":"The challenge of designing new tunable nonlinear dielectric materials with tailored properties has attracted an increasing amount of interest recently. Herein, we study the effective nonlinear dielectric response of a stochastic paraelectric-dielectric composite consisting of equilibrium distributions of circular and partially penetrable disks (or parallel, infinitely long, identical, partially penetrable, circular cylinders) of a dielectric phase randomly dispersed in a continuous matrix of a paraelectric phase. The random microstructures were generated using the Metropolis Monte Carlo algorithm. The evaluation of the effective permittivity and tunability were carried out by employing either a Landau thermodynamic model or its Johnson’s approximation to describe the field-dependent permittivity of the paraelectric phase and solving continuum-electrostatics equations using finite element calculations. We reveal that the percolation threshold in this composite governs the critical behavior of the effective permittivity and tunability. For microstructures below the percolation threshold, our simulations demonstrate a strong nonlinear behaviour of the field-dependent effective permittivity and very high tunability that increases as a function of dielectric phase concentration. Above the percolation threshold, the effective permittivity shows the tendency to linearization and the tunability dramatically drops down. The highly reduced permittivity and extraordinarily high tunability are obtained for the composites with dielectric impenetrable disks at high concentrations, in which the triggering of the percolation transition is avoided. The reported results cast light on distinct nonlinear behaviour of 2D and 3D stochastic composites and can guide the design of novel composites with the controlled morphology and tailored permittivity and tunability."}],"publication":"Acta Materialia","title":"Nonlinear dielectric properties of random paraelectric-dielectric composites","date_created":"2020-10-30T13:51:42Z","year":"2020"},{"user_id":"71692","department":[{"_id":"304"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"21239","language":[{"iso":"eng"}],"type":"journal_article","publication":"ACS Applied Energy Materials","status":"public","abstract":[{"lang":"eng","text":"The electrochemical nitrogen reduction reaction (NRR) to ammonia (NH3) is a promising alternative route for an NH3 synthesis at ambient conditions to the conventional high temperature and pressure Haber--Bosch process without the need for hydrogen gas. Single metal ions or atoms are attractive candidates for the catalytic activation of non-reactive nitrogen (N2), and for future targeted improvement of NRR catalysts, it is of utmost importance to get detailed insights into structure-performance relationships and mechanisms of N2 activation in such structures. Here, we report density functional theory studies on the NRR catalyzed by single Au and Fe atoms supported in graphitic C2N materials. Our results show that the metal atoms present in the structure of C2N are the reactive sites, which catalyze the aforesaid reaction by strong adsorption and activation of N2. We further demonstrate that a lower onset electrode potential is required for Fe--C2N than for Au--C2N. Thus, Fe--C2N is theoretically predicted to be a potentially better NRR catalyst at ambient conditions than Au--C2N owing to the larger adsorption energy of N2 molecules. Furthermore, we have experimentally shown that single sites of Au and Fe supported on nitrogen-doped porous carbon are indeed active NRR catalysts. However, in contrast to our theoretical results, the Au-based catalyst performed slightly better with a Faradaic efficiency (FE) of 10.1{\\%} than the Fe-based catalyst with an FE of 8.4{\\%} at −0.2 V vs. RHE. The DFT calculations suggest that this difference is due to the competitive hydrogen evolution reaction and higher desorption energy of ammonia."}],"author":[{"full_name":"Sahoo, Sudhir K.","last_name":"Sahoo","first_name":"Sudhir K."},{"last_name":"Heske","id":"53238","full_name":"Heske, Julian Joachim","first_name":"Julian Joachim"},{"last_name":"Antonietti","full_name":"Antonietti, Markus","first_name":"Markus"},{"first_name":"Qing","last_name":"Qin","full_name":"Qin, Qing"},{"last_name":"Oschatz","full_name":"Oschatz, Martin","first_name":"Martin"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"}],"date_created":"2021-02-16T10:49:02Z","volume":3,"date_updated":"2022-01-06T06:54:50Z","publisher":"American Chemical Society","doi":"10.1021/acsaem.0c01740","title":"Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon","issue":"10","citation":{"apa":"Sahoo, S. K., Heske, J. J., Antonietti, M., Qin, Q., Oschatz, M., &#38; Kühne, T. (2020). Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon. <i>ACS Applied Energy Materials</i>, <i>3</i>(10), 10061–10069. <a href=\"https://doi.org/10.1021/acsaem.0c01740\">https://doi.org/10.1021/acsaem.0c01740</a>","short":"S.K. Sahoo, J.J. Heske, M. Antonietti, Q. Qin, M. Oschatz, T. Kühne, ACS Applied Energy Materials 3 (2020) 10061–10069.","bibtex":"@article{Sahoo_Heske_Antonietti_Qin_Oschatz_Kühne_2020, title={Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon}, volume={3}, DOI={<a href=\"https://doi.org/10.1021/acsaem.0c01740\">10.1021/acsaem.0c01740</a>}, number={10}, journal={ACS Applied Energy Materials}, publisher={American Chemical Society}, author={Sahoo, Sudhir K. and Heske, Julian Joachim and Antonietti, Markus and Qin, Qing and Oschatz, Martin and Kühne, Thomas}, year={2020}, pages={10061–10069} }","mla":"Sahoo, Sudhir K., et al. “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” <i>ACS Applied Energy Materials</i>, vol. 3, no. 10, American Chemical Society, 2020, pp. 10061–69, doi:<a href=\"https://doi.org/10.1021/acsaem.0c01740\">10.1021/acsaem.0c01740</a>.","ama":"Sahoo SK, Heske JJ, Antonietti M, Qin Q, Oschatz M, Kühne T. Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon. <i>ACS Applied Energy Materials</i>. 2020;3(10):10061-10069. doi:<a href=\"https://doi.org/10.1021/acsaem.0c01740\">10.1021/acsaem.0c01740</a>","chicago":"Sahoo, Sudhir K., Julian Joachim Heske, Markus Antonietti, Qing Qin, Martin Oschatz, and Thomas Kühne. “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” <i>ACS Applied Energy Materials</i> 3, no. 10 (2020): 10061–69. <a href=\"https://doi.org/10.1021/acsaem.0c01740\">https://doi.org/10.1021/acsaem.0c01740</a>.","ieee":"S. K. Sahoo, J. J. Heske, M. Antonietti, Q. Qin, M. Oschatz, and T. Kühne, “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon,” <i>ACS Applied Energy Materials</i>, vol. 3, no. 10, pp. 10061–10069, 2020."},"page":"10061-10069","intvolume":"         3","year":"2020"},{"title":"Comparison of Feature Selection Techniques to Improve Approximate Circuit Synthesis","date_updated":"2022-01-06T06:54:54Z","supervisor":[{"id":"398","full_name":"Platzner, Marco","last_name":"Platzner","first_name":"Marco"},{"last_name":"Witschen","full_name":"Witschen, Linus Matthias","id":"49051","first_name":"Linus Matthias"}],"date_created":"2021-03-01T09:19:29Z","author":[{"first_name":"Khushboo","full_name":"Chandrakar, Khushboo","last_name":"Chandrakar"}],"year":"2020","citation":{"apa":"Chandrakar, K. (2020). <i>Comparison of Feature Selection Techniques to Improve Approximate Circuit Synthesis</i>.","short":"K. Chandrakar, Comparison of Feature Selection Techniques to Improve Approximate Circuit Synthesis, 2020.","mla":"Chandrakar, Khushboo. <i>Comparison of Feature Selection Techniques to Improve Approximate Circuit Synthesis</i>. 2020.","bibtex":"@book{Chandrakar_2020, title={Comparison of Feature Selection Techniques to Improve Approximate Circuit Synthesis}, author={Chandrakar, Khushboo}, year={2020} }","ama":"Chandrakar K. <i>Comparison of Feature Selection Techniques to Improve Approximate Circuit Synthesis</i>.; 2020.","chicago":"Chandrakar, Khushboo. <i>Comparison of Feature Selection Techniques to Improve Approximate Circuit Synthesis</i>, 2020.","ieee":"K. Chandrakar, <i>Comparison of Feature Selection Techniques to Improve Approximate Circuit Synthesis</i>. 2020."},"language":[{"iso":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"21324","user_id":"49051","department":[{"_id":"78"},{"_id":"7"}],"status":"public","type":"mastersthesis"},{"year":"2020","citation":{"apa":"Bengs, V., &#38; Hüllermeier, E. (2020). Preselection Bandits. In <i>International Conference on Machine Learning</i> (pp. 778–787).","short":"V. Bengs, E. Hüllermeier, in: International Conference on Machine Learning, 2020, pp. 778–787.","bibtex":"@inproceedings{Bengs_Hüllermeier_2020, title={Preselection Bandits}, booktitle={International Conference on Machine Learning}, author={Bengs, Viktor and Hüllermeier, Eyke}, year={2020}, pages={778–787} }","mla":"Bengs, Viktor, and Eyke Hüllermeier. “Preselection Bandits.” <i>International Conference on Machine Learning</i>, 2020, pp. 778–87.","chicago":"Bengs, Viktor, and Eyke Hüllermeier. “Preselection Bandits.” In <i>International Conference on Machine Learning</i>, 778–87, 2020.","ieee":"V. Bengs and E. Hüllermeier, “Preselection Bandits,” in <i>International Conference on Machine Learning</i>, 2020, pp. 778–787.","ama":"Bengs V, Hüllermeier E. Preselection Bandits. In: <i>International Conference on Machine Learning</i>. ; 2020:778-787."},"page":"778-787","date_updated":"2022-01-06T06:55:03Z","author":[{"last_name":"Bengs","full_name":"Bengs, Viktor","first_name":"Viktor"},{"full_name":"Hüllermeier, Eyke","last_name":"Hüllermeier","first_name":"Eyke"}],"date_created":"2021-03-18T11:13:12Z","title":"Preselection Bandits","type":"conference","publication":"International Conference on Machine Learning","status":"public","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"21534","user_id":"76599","department":[{"_id":"34"},{"_id":"7"},{"_id":"355"}],"language":[{"iso":"eng"}]},{"title":"Multi-Armed Bandits with Censored Consumption of Resources","date_created":"2021-03-18T11:27:37Z","author":[{"full_name":"Bengs, Viktor","last_name":"Bengs","first_name":"Viktor"},{"full_name":"Hüllermeier, Eyke","last_name":"Hüllermeier","first_name":"Eyke"}],"date_updated":"2022-01-06T06:55:03Z","citation":{"bibtex":"@article{Bengs_Hüllermeier_2020, title={Multi-Armed Bandits with Censored Consumption of Resources}, journal={arXiv:2011.00813}, author={Bengs, Viktor and Hüllermeier, Eyke}, year={2020} }","mla":"Bengs, Viktor, and Eyke Hüllermeier. “Multi-Armed Bandits with Censored Consumption of Resources.” <i>ArXiv:2011.00813</i>, 2020.","short":"V. Bengs, E. Hüllermeier, ArXiv:2011.00813 (2020).","apa":"Bengs, V., &#38; Hüllermeier, E. (2020). Multi-Armed Bandits with Censored Consumption of Resources. <i>ArXiv:2011.00813</i>.","ama":"Bengs V, Hüllermeier E. Multi-Armed Bandits with Censored Consumption of Resources. <i>arXiv:201100813</i>. 2020.","ieee":"V. Bengs and E. Hüllermeier, “Multi-Armed Bandits with Censored Consumption of Resources,” <i>arXiv:2011.00813</i>. 2020.","chicago":"Bengs, Viktor, and Eyke Hüllermeier. “Multi-Armed Bandits with Censored Consumption of Resources.” <i>ArXiv:2011.00813</i>, 2020."},"year":"2020","language":[{"iso":"eng"}],"user_id":"76599","department":[{"_id":"34"},{"_id":"7"},{"_id":"355"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"21536","status":"public","abstract":[{"text":"We consider a resource-aware variant of the classical multi-armed bandit\r\nproblem: In each round, the learner selects an arm and determines a resource\r\nlimit. It then observes a corresponding (random) reward, provided the (random)\r\namount of consumed resources remains below the limit. Otherwise, the\r\nobservation is censored, i.e., no reward is obtained. For this problem setting,\r\nwe introduce a measure of regret, which incorporates the actual amount of\r\nallocated resources of each learning round as well as the optimality of\r\nrealizable rewards. Thus, to minimize regret, the learner needs to set a\r\nresource limit and choose an arm in such a way that the chance to realize a\r\nhigh reward within the predefined resource limit is high, while the resource\r\nlimit itself should be kept as low as possible. We derive the theoretical lower\r\nbound on the cumulative regret and propose a learning algorithm having a regret\r\nupper bound that matches the lower bound. In a simulation study, we show that\r\nour learning algorithm outperforms straightforward extensions of standard\r\nmulti-armed bandit algorithms.","lang":"eng"}],"type":"preprint","publication":"arXiv:2011.00813"},{"user_id":"38240","department":[{"_id":"59"},{"_id":"485"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"21541","type":"conference","status":"public","author":[{"last_name":"Lange","id":"38240","full_name":"Lange, Sven","first_name":"Sven"},{"first_name":"Dominik","last_name":"Schroder","full_name":"Schroder, Dominik"},{"first_name":"Christian","last_name":"Hedayat","full_name":"Hedayat, Christian"},{"first_name":"Christian","last_name":"Hangmann","full_name":"Hangmann, Christian"},{"full_name":"Otto, Thomas","last_name":"Otto","first_name":"Thomas"},{"last_name":"Hilleringmann","full_name":"Hilleringmann, Ulrich","first_name":"Ulrich"}],"date_updated":"2022-01-06T06:55:03Z","main_file_link":[{"url":"https://ieeexplore.ieee.org/document/9245697"}],"conference":{"end_date":"2020-09-25","location":"Rome, Italy ","name":"2020 International Symposium on Electromagnetic Compatibility - EMC EUROPE","start_date":"2020-09-23"},"doi":"10.1109/emceurope48519.2020.9245697","related_material":{"record":[{"status":"public","relation":"original","id":"21541"}]},"publication_status":"published","publication_identifier":{"eisbn":["978-1-7281-5579-1"],"isbn":["978-1-7281-5580-7"],"issn":["2325-0364 "]},"citation":{"ama":"Lange S, Schroder D, Hedayat C, Hangmann C, Otto T, Hilleringmann U. Investigation of the Surface Equivalence Principle on a Metal Surface for a Near-Field to Far-Field Transformation by the NFS3000. In: <i>2020 International Symposium on Electromagnetic Compatibility - EMC EUROPE</i>. IEEE; 2020. doi:<a href=\"https://doi.org/10.1109/emceurope48519.2020.9245697\">10.1109/emceurope48519.2020.9245697</a>","chicago":"Lange, Sven, Dominik Schroder, Christian Hedayat, Christian Hangmann, Thomas Otto, and Ulrich Hilleringmann. “Investigation of the Surface Equivalence Principle on a Metal Surface for a Near-Field to Far-Field Transformation by the NFS3000.” In <i>2020 International Symposium on Electromagnetic Compatibility - EMC EUROPE</i>. IEEE, 2020. <a href=\"https://doi.org/10.1109/emceurope48519.2020.9245697\">https://doi.org/10.1109/emceurope48519.2020.9245697</a>.","ieee":"S. Lange, D. Schroder, C. Hedayat, C. Hangmann, T. Otto, and U. Hilleringmann, “Investigation of the Surface Equivalence Principle on a Metal Surface for a Near-Field to Far-Field Transformation by the NFS3000,” in <i>2020 International Symposium on Electromagnetic Compatibility - EMC EUROPE</i>, Rome, Italy , 2020.","apa":"Lange, S., Schroder, D., Hedayat, C., Hangmann, C., Otto, T., &#38; Hilleringmann, U. (2020). Investigation of the Surface Equivalence Principle on a Metal Surface for a Near-Field to Far-Field Transformation by the NFS3000. In <i>2020 International Symposium on Electromagnetic Compatibility - EMC EUROPE</i>. Rome, Italy : IEEE. <a href=\"https://doi.org/10.1109/emceurope48519.2020.9245697\">https://doi.org/10.1109/emceurope48519.2020.9245697</a>","bibtex":"@inproceedings{Lange_Schroder_Hedayat_Hangmann_Otto_Hilleringmann_2020, title={Investigation of the Surface Equivalence Principle on a Metal Surface for a Near-Field to Far-Field Transformation by the NFS3000}, DOI={<a href=\"https://doi.org/10.1109/emceurope48519.2020.9245697\">10.1109/emceurope48519.2020.9245697</a>}, booktitle={2020 International Symposium on Electromagnetic Compatibility - EMC EUROPE}, publisher={IEEE}, author={Lange, Sven and Schroder, Dominik and Hedayat, Christian and Hangmann, Christian and Otto, Thomas and Hilleringmann, Ulrich}, year={2020} }","short":"S. Lange, D. Schroder, C. Hedayat, C. Hangmann, T. Otto, U. Hilleringmann, in: 2020 International Symposium on Electromagnetic Compatibility - EMC EUROPE, IEEE, 2020.","mla":"Lange, Sven, et al. “Investigation of the Surface Equivalence Principle on a Metal Surface for a Near-Field to Far-Field Transformation by the NFS3000.” <i>2020 International Symposium on Electromagnetic Compatibility - EMC EUROPE</i>, IEEE, 2020, doi:<a href=\"https://doi.org/10.1109/emceurope48519.2020.9245697\">10.1109/emceurope48519.2020.9245697</a>."},"language":[{"iso":"eng"}],"keyword":["Near-Field Scanner","Near-Field to Far-Field Transformation","Directivity","Surface Equivalence Theorem","Huygens’ Box"],"publication":"2020 International Symposium on Electromagnetic Compatibility - EMC EUROPE","abstract":[{"text":"In this publication, the near-field to far-field transformation using the self-built near-field scanner NFS3000 is examined with regard to its geometry. This device allows to measure electric and magnetic fields in small distances to the DUT (Device under Test) with high geometric precision and high sensitivity. Leading to a fast examination of EMC (Electromagnetic Compatibility) problems, because the electromagnetic properties are better understandable and therefore easier to solve than e.g. measurements in a far-field chamber. In addition, it is possible to extrapolate the near-fields into the far-field and to determine the radiation pattern of antennas and emitting objects. For this purpose, this paper deals with the basis of this transformation, the so-called surface equivalence theorem. This principle is then adapted to the measurement of near-field scanners and implemented accordingly. Due to the non-ideal design of the near-field scanner, the effects on a far-field transformation are finally presented and discussed.","lang":"eng"}],"date_created":"2021-03-18T13:43:53Z","publisher":"IEEE","title":"Investigation of the Surface Equivalence Principle on a Metal Surface for a Near-Field to Far-Field Transformation by the NFS3000","year":"2020"}]